# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 02:25:19 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: (3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[C@@H](CC(O)=O)c4ccccc4)c3C2)c5ccccc15
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 CV5  CV5  '(3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid'  ligand  71  39  .  2021-08-07  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_CV5
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 CV5  C4   C  CR16  0  -0.401   6.5543   0.0817   1.9394
 CV5  C5   C  CR16  0  -0.317   5.1670   0.1783   2.1683
 CV5  C6   C  CR66  0  -0.018   6.2157   1.0173  -0.2712
 CV5  C11  C  CR66  0   0.095   4.8197   1.0995  -0.0203
 CV5  C7   C  CR16  0  -0.285   6.7271   1.4637  -1.5116
 CV5  C8   C  CR16  0  -0.259   5.8924   1.9750  -2.4693
 CV5  C9   C  CR16  0  -0.247   4.5097   2.0584  -2.2279
 CV5  C10  C  CR16  0  -0.326   3.9883   1.6283  -1.0370
 CV5  C12  C  CR6   0   0.074   4.2960   0.6696   1.2357
 CV5  C13  C  CH2   0  -0.376   2.8307   0.7778   1.5574
 CV5  C3   C  CR6   0   0.341   7.0773   0.4919   0.7408
 CV5  C1   C  CH3   0  -0.435   9.2946  -0.0447   1.3816
 CV5  O2   O  O2    0  -0.462   8.3806   0.4446   0.4207
 CV5  N14  N  NT    0  -0.424   1.9816  -0.0295   0.7001
 CV5  C15  C  CH2   0  -0.325   0.5841   0.3096   0.9159
 CV5  C16  C  CR5   0  -0.178  -0.2782  -0.5903   0.1007
 CV5  C17  C  CH2   0  -0.287   2.2396  -1.4537   0.8158
 CV5  C18  C  CH2   0  -0.512   1.6030  -2.2182  -0.3447
 CV5  C19  C  CR5   0   0.437   0.2066  -1.7356  -0.4771
 CV5  N20  N  NR5   0  -0.346  -0.8195  -2.3009  -1.1513
 CV5  C21  C  CH2   0  -0.347  -0.8147  -3.5645  -1.8519
 CV5  C22  C  CH2   0  -0.144  -1.2075  -4.7050  -0.9240
 CV5  O23  O  OH1   0  -0.666  -1.1817  -5.8873  -1.6839
 CV5  N24  N  N     0  -0.311  -1.9393  -1.6070  -1.0297
 CV5  C25  C  CR5   0   0.105  -1.6321  -0.5615  -0.2741
 CV5  C26  C  C     0   0.537  -2.6312   0.4613   0.0853
 CV5  O27  O  O     0  -0.481  -2.3376   1.3968   0.8183
 CV5  N28  N  NH1   0  -0.662  -3.8557   0.2949  -0.4426
 CV5  C29  C  CH1   0  -0.137  -4.9422   1.1991  -0.1456
 CV5  C30  C  CH2   0  -0.608  -6.0388   1.0353  -1.1906
 CV5  C37  C  C     0   0.557  -5.6234   1.4777  -2.5702
 CV5  O39  O  O     0  -0.434  -4.6757   2.1795  -2.8157
 CV5  O38  O  OH1   0  -0.592  -6.4585   1.0245  -3.4969
 CV5  C31  C  CR6   0   0.154  -5.5120   0.9900   1.2425
 CV5  C32  C  CR16  0  -0.308  -5.9186   2.0886   1.9915
 CV5  C33  C  CR16  0  -0.241  -6.4880   1.9202   3.2467
 CV5  C34  C  CR16  0  -0.268  -6.6561   0.6442   3.7676
 CV5  C35  C  CR16  0  -0.240  -6.2496  -0.4580   3.0262
 CV5  C36  C  CR16  0  -0.305  -5.6818  -0.2856   1.7710
 CV5  H1   H  HCR6  0   0.279   7.1791  -0.3210   2.7246
 CV5  H2   H  HCR6  0   0.254   4.7875  -0.1554   3.1266
 CV5  H3   H  HCR6  0   0.253   7.7886   1.4058  -1.7085
 CV5  H4   H  HCR6  0   0.256   6.2965   2.3159  -3.4134
 CV5  H5   H  HCR6  0   0.255   3.8550   2.4617  -2.9898
 CV5  H6   H  HCR6  0   0.256   2.9214   1.6732  -0.8717
 CV5  H7   H  HCH2  0   0.229   2.6866   0.5301   2.6222
 CV5  H8   H  HCH2  0   0.247   2.5095   1.8192   1.4456
 CV5  H9   H  HCH3  0   0.230   9.2878   0.5597   2.2923
 CV5  H10  H  HCH3  0   0.230   9.0872  -1.0843   1.6474
 CV5  H11  H  HCH3  0   0.261  10.2806   0.0119   0.9276
 CV5  H13  H  HCH2  0   0.210   0.3008   0.2335   1.9804
 CV5  H14  H  HCH2  0   0.249   0.4287   1.3532   0.6330
 CV5  H15  H  HCH2  0   0.256   3.3160  -1.6205   0.7959
 CV5  H16  H  HCH2  0   0.206   1.8693  -1.8626   1.7714
 CV5  H17  H  HCH2  0   0.263   2.1649  -2.0369  -1.2649
 CV5  H18  H  HCH2  0   0.259   1.6488  -3.2914  -0.1446
 CV5  H19  H  HCH2  0   0.280  -1.5091  -3.4908  -2.6880
 CV5  H20  H  HCH2  0   0.270   0.1839  -3.7291  -2.2574
 CV5  H21  H  HCH2  0   0.206  -0.5058  -4.7424  -0.0813
 CV5  H22  H  HCH2  0   0.207  -2.2017  -4.5004  -0.5085
 CV5  H23  H  HOH1  0   0.461  -1.3666  -6.6266  -1.0979
 CV5  H24  H  HNH1  0   0.405  -4.0268  -0.5236  -1.0071
 CV5  H25  H  HCH1  0   0.272  -4.5607   2.2210  -0.2028
 CV5  H26  H  HCH2  0   0.289  -6.4020   0.0045  -1.2183
 CV5  H27  H  HCH2  0   0.318  -6.9016   1.6424  -0.9005
 CV5  H28  H  HOH1  0   0.481  -6.1988   1.3546  -4.3704
 CV5  H29  H  HCR6  0   0.251  -5.7836   3.0878   1.5932
 CV5  H30  H  HCR6  0   0.256  -6.7913   2.7868   3.8201
 CV5  H31  H  HCR6  0   0.255  -7.0980   0.5084   4.7463
 CV5  H32  H  HCR6  0   0.256  -6.3748  -1.4559   3.4263
 CV5  H33  H  HCR6  0   0.244  -5.3617  -1.1546   1.2087

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 CV5  C34  C35  aromatic  1.389  0.020  1.389
 CV5  C34  C33  aromatic  1.388  0.020  1.388
 CV5  C22  C21  single    1.522  0.020  1.522
 CV5  C22  O23  single    1.406  0.020  1.406
 CV5  C35  C36  aromatic  1.388  0.020  1.388
 CV5  C21  N20  single    1.445  0.020  1.445
 CV5  C33  C32  aromatic  1.389  0.020  1.389
 CV5  C36  C31  aromatic  1.391  0.020  1.391
 CV5  C32  C31  aromatic  1.390  0.020  1.390
 CV5  N24  N20  aromatic  1.323  0.020  1.323
 CV5  N24  C25  aromatic  1.326  0.020  1.326
 CV5  N20  C19  aromatic  1.352  0.020  1.352
 CV5  C31  C29  single    1.515  0.020  1.515
 CV5  C30  C29  single    1.524  0.020  1.524
 CV5  C30  C37  single    1.507  0.020  1.507
 CV5  O39  C37  double    1.205  0.020  1.205
 CV5  N28  C29  single    1.444  0.020  1.444
 CV5  N28  C26  single    1.344  0.020  1.344
 CV5  C19  C18  single    1.483  0.020  1.483
 CV5  C19  C16  aromatic  1.371  0.020  1.371
 CV5  C37  O38  single    1.327  0.020  1.327
 CV5  C25  C26  single    1.474  0.020  1.474
 CV5  C25  C16  aromatic  1.405  0.020  1.405
 CV5  C18  C17  single    1.528  0.020  1.528
 CV5  C26  O27  double    1.224  0.020  1.224
 CV5  C16  C15  single    1.489  0.020  1.489
 CV5  C17  N14  single    1.452  0.020  1.452
 CV5  C15  N14  single    1.454  0.020  1.454
 CV5  N14  C13  single    1.452  0.020  1.452
 CV5  C8   C7   aromatic  1.369  0.020  1.369
 CV5  C8   C9   aromatic  1.406  0.020  1.406
 CV5  C7   C6   aromatic  1.414  0.020  1.414
 CV5  O2   C1   single    1.414  0.020  1.414
 CV5  O2   C3   single    1.343  0.020  1.343
 CV5  C9   C10  aromatic  1.369  0.020  1.369
 CV5  C6   C3   aromatic  1.429  0.020  1.429
 CV5  C6   C11  aromatic  1.421  0.020  1.421
 CV5  C3   C4   aromatic  1.371  0.020  1.371
 CV5  C10  C11  aromatic  1.416  0.020  1.416
 CV5  C11  C12  aromatic  1.427  0.020  1.427
 CV5  C4   C5   aromatic  1.409  0.020  1.409
 CV5  C12  C5   aromatic  1.367  0.020  1.367
 CV5  C12  C13  single    1.504  0.020  1.504
 CV5  C4   H1   single    0.930  0.020  1.080
 CV5  C5   H2   single    0.930  0.020  1.080
 CV5  C7   H3   single    0.930  0.020  1.080
 CV5  C8   H4   single    0.930  0.020  1.080
 CV5  C9   H5   single    0.930  0.020  1.080
 CV5  C10  H6   single    0.930  0.020  1.080
 CV5  C13  H7   single    0.970  0.020  1.090
 CV5  C13  H8   single    0.970  0.020  1.090
 CV5  C1   H9   single    0.970  0.020  1.090
 CV5  C1   H10  single    0.970  0.020  1.090
 CV5  C1   H11  single    0.970  0.020  1.090
 CV5  C15  H13  single    0.970  0.020  1.090
 CV5  C15  H14  single    0.970  0.020  1.090
 CV5  C17  H15  single    0.970  0.020  1.090
 CV5  C17  H16  single    0.970  0.020  1.090
 CV5  C18  H17  single    0.970  0.020  1.090
 CV5  C18  H18  single    0.970  0.020  1.090
 CV5  C21  H19  single    0.970  0.020  1.090
 CV5  C21  H20  single    0.970  0.020  1.090
 CV5  C22  H21  single    0.970  0.020  1.090
 CV5  C22  H22  single    0.970  0.020  1.090
 CV5  O23  H23  single    0.850  0.020  0.980
 CV5  N28  H24  single    0.860  0.020  1.020
 CV5  C29  H25  single    0.970  0.020  1.090
 CV5  C30  H26  single    0.970  0.020  1.090
 CV5  C30  H27  single    0.970  0.020  1.090
 CV5  O38  H28  single    0.850  0.020  0.980
 CV5  C32  H29  single    0.930  0.020  1.080
 CV5  C33  H30  single    0.930  0.020  1.080
 CV5  C34  H31  single    0.930  0.020  1.080
 CV5  C35  H32  single    0.930  0.020  1.080
 CV5  C36  H33  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 CV5  H1   C4   C3   121.74  3.000
 CV5  H1   C4   C5   118.45  3.000
 CV5  C3   C4   C5   119.81  3.000
 CV5  H2   C5   C12  119.40  3.000
 CV5  H2   C5   C4   117.86  3.000
 CV5  C12  C5   C4   122.74  3.000
 CV5  C3   C6   C7   121.28  3.000
 CV5  C3   C6   C11  119.25  3.000
 CV5  C7   C6   C11  119.48  3.000
 CV5  C12  C11  C10  121.94  3.000
 CV5  C12  C11  C6   119.91  3.000
 CV5  C10  C11  C6   118.15  3.000
 CV5  H3   C7   C8   119.41  3.000
 CV5  H3   C7   C6   119.87  3.000
 CV5  C8   C7   C6   120.72  3.000
 CV5  H4   C8   C9   119.89  3.000
 CV5  H4   C8   C7   120.02  3.000
 CV5  C9   C8   C7   120.09  3.000
 CV5  H5   C9   C10  119.92  3.000
 CV5  H5   C9   C8   119.74  3.000
 CV5  C10  C9   C8   120.34  3.000
 CV5  H6   C10  C9   119.73  3.000
 CV5  H6   C10  C11  119.05  3.000
 CV5  C9   C10  C11  121.21  3.000
 CV5  C13  C12  C11  121.61  3.000
 CV5  C13  C12  C5   120.04  3.000
 CV5  C11  C12  C5   118.34  3.000
 CV5  H8   C13  H7   105.88  3.000
 CV5  H8   C13  N14  107.27  3.000
 CV5  H7   C13  N14  111.65  3.000
 CV5  H8   C13  C12  109.40  3.000
 CV5  H7   C13  C12  108.52  3.000
 CV5  N14  C13  C12  113.80  3.000
 CV5  O2   C3   C6   115.42  3.000
 CV5  C6   C3   C4   119.95  3.000
 CV5  O2   C3   C4   124.63  3.000
 CV5  H11  C1   H10  108.87  3.000
 CV5  H11  C1   H9   108.95  3.000
 CV5  H10  C1   H9   108.79  3.000
 CV5  H11  C1   O2   106.53  3.000
 CV5  H10  C1   O2   111.83  3.000
 CV5  H9   C1   O2   111.77  3.000
 CV5  C1   O2   C3   118.54  3.000
 CV5  C17  N14  C15  112.81  3.000
 CV5  C15  N14  C13  110.17  3.000
 CV5  C17  N14  C13  113.24  3.000
 CV5  H14  C15  H13  106.21  3.000
 CV5  H14  C15  C16  110.68  3.000
 CV5  H13  C15  C16  109.72  3.000
 CV5  H14  C15  N14  108.73  3.000
 CV5  H13  C15  N14  111.93  3.000
 CV5  C16  C15  N14  109.53  3.000
 CV5  C25  C16  C19  104.20  3.000
 CV5  C25  C16  C15  133.75  3.000
 CV5  C19  C16  C15  122.05  3.000
 CV5  H16  C17  H15  106.90  3.000
 CV5  H16  C17  C18  109.42  3.000
 CV5  H15  C17  C18  108.72  3.000
 CV5  H16  C17  N14  111.89  3.000
 CV5  H15  C17  N14  108.92  3.000
 CV5  C18  C17  N14  110.86  3.000
 CV5  H18  C18  H17  107.19  3.000
 CV5  H18  C18  C19  112.04  3.000
 CV5  H17  C18  C19  110.77  3.000
 CV5  H18  C18  C17  109.56  3.000
 CV5  H17  C18  C17  110.00  3.000
 CV5  C19  C18  C17  107.28  3.000
 CV5  N20  C19  C18  128.54  3.000
 CV5  C18  C19  C16  124.53  3.000
 CV5  N20  C19  C16  106.92  3.000
 CV5  N24  N20  C21  120.40  3.000
 CV5  N24  N20  C19  112.17  3.000
 CV5  C21  N20  C19  127.24  3.000
 CV5  H20  C21  H19  107.97  3.000
 CV5  H20  C21  C22  110.49  3.000
 CV5  H19  C21  C22  110.74  3.000
 CV5  H20  C21  N20  108.38  3.000
 CV5  H19  C21  N20  108.12  3.000
 CV5  C22  C21  N20  111.03  3.000
 CV5  H22  C22  H21  107.16  3.000
 CV5  H22  C22  O23  112.24  3.000
 CV5  H21  C22  O23  112.01  3.000
 CV5  H22  C22  C21  108.97  3.000
 CV5  H21  C22  C21  109.19  3.000
 CV5  O23  C22  C21  107.22  3.000
 CV5  H23  O23  C22  108.29  3.000
 CV5  C25  N24  N20  105.66  3.000
 CV5  C26  C25  N24  121.93  3.000
 CV5  C26  C25  C16  127.03  3.000
 CV5  N24  C25  C16  111.04  3.000
 CV5  N28  C26  O27  123.25  3.000
 CV5  O27  C26  C25  120.91  3.000
 CV5  N28  C26  C25  115.84  3.000
 CV5  H24  N28  C29  119.69  3.000
 CV5  H24  N28  C26  118.34  3.000
 CV5  C29  N28  C26  121.82  3.000
 CV5  H25  C29  C31  107.96  3.000
 CV5  H25  C29  C30  108.43  3.000
 CV5  C31  C29  C30  110.06  3.000
 CV5  H25  C29  N28  108.19  3.000
 CV5  C30  C29  N28  109.46  3.000
 CV5  C31  C29  N28  112.64  3.000
 CV5  H27  C30  H26  105.54  3.000
 CV5  H27  C30  C37  107.29  3.000
 CV5  H26  C30  C37  110.19  3.000
 CV5  H27  C30  C29  109.03  3.000
 CV5  H26  C30  C29  110.96  3.000
 CV5  C37  C30  C29  113.45  3.000
 CV5  O38  C37  O39  123.48  3.000
 CV5  O38  C37  C30  111.44  3.000
 CV5  O39  C37  C30  125.06  3.000
 CV5  H28  O38  C37  110.14  3.000
 CV5  C36  C31  C32  118.96  3.000
 CV5  C32  C31  C29  119.64  3.000
 CV5  C36  C31  C29  121.36  3.000
 CV5  H29  C32  C33  119.67  3.000
 CV5  H29  C32  C31  119.60  3.000
 CV5  C33  C32  C31  120.73  3.000
 CV5  H30  C33  C34  120.20  3.000
 CV5  H30  C33  C32  119.78  3.000
 CV5  C34  C33  C32  120.02  3.000
 CV5  H31  C34  C35  120.17  3.000
 CV5  H31  C34  C33  120.26  3.000
 CV5  C35  C34  C33  119.57  3.000
 CV5  H32  C35  C36  119.73  3.000
 CV5  H32  C35  C34  120.02  3.000
 CV5  C36  C35  C34  120.25  3.000
 CV5  H33  C36  C35  119.37  3.000
 CV5  H33  C36  C31  120.15  3.000
 CV5  C35  C36  C31  120.48  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 CV5  CONST_01  C7   C6   C3   C4    180.00   0.0  0
 CV5  CONST_02  C11  C6   C3   C4      0.00   0.0  0
 CV5  CONST_03  C11  C12  C5   C4      0.00   0.0  0
 CV5  CONST_04  C6   C3   C4   C5      0.00   0.0  0
 CV5  CONST_05  C6   C11  C12  C5      0.00   0.0  0
 CV5  CONST_06  C10  C11  C12  C5    180.00   0.0  0
 CV5  CONST_07  C9   C8   C7   C6      0.00   0.0  0
 CV5  CONST_08  C9   C10  C11  C6      0.00   0.0  0
 CV5  CONST_09  C8   C7   C6   C11     0.00   0.0  0
 CV5  CONST_10  C8   C9   C10  C11     0.00   0.0  0
 CV5  CONST_11  C10  C9   C8   C7      0.00   0.0  0
 CV5  CONST_12  C10  C11  C6   C7      0.00   0.0  0
 CV5  CONST_13  C12  C11  C6   C7    180.00   0.0  0
 CV5  CONST_14  C3   C6   C7   C8    180.00   0.0  0
 CV5  CONST_15  C12  C11  C10  C9    180.00   0.0  0
 CV5  CONST_16  C3   C6   C11  C10   180.00   0.0  0
 CV5  CONST_17  C3   C6   C11  C12     0.00   0.0  0
 CV5  CONST_18  C3   C4   C5   C12     0.00   0.0  0
 CV5  CONST_19  N24  N20  C19  C16     0.00   0.0  0
 CV5  CONST_20  N20  N24  C25  C16     0.00   0.0  0
 CV5  CONST_21  C25  N24  N20  C19     0.00   0.0  0
 CV5  CONST_22  N24  C25  C16  C19     0.00   0.0  0
 CV5  CONST_23  C25  C16  C19  N20     0.00   0.0  0
 CV5  CONST_24  C34  C35  C36  C31     0.00   0.0  0
 CV5  CONST_25  C34  C33  C32  C31     0.00   0.0  0
 CV5  CONST_26  C35  C34  C33  C32     0.00   0.0  0
 CV5  CONST_27  C35  C36  C31  C32     0.00   0.0  0
 CV5  CONST_28  C36  C35  C34  C33     0.00   0.0  0
 CV5  CONST_29  C36  C31  C32  C33     0.00   0.0  0
 CV5  CONST_30  C13  C12  C5   C4    180.00   0.0  0
 CV5  CONST_31  O2   C3   C4   C5    180.00   0.0  0
 CV5  CONST_32  C13  C12  C11  C6    180.00   0.0  0
 CV5  CONST_33  O2   C3   C6   C11   180.00   0.0  0
 CV5  CONST_34  O2   C3   C6   C7      0.00   0.0  0
 CV5  CONST_35  C13  C12  C11  C10     0.00   0.0  0
 CV5  CONST_36  C26  C25  C16  C15     0.00   0.0  0
 CV5  CONST_37  C21  N20  C19  C16   180.00   0.0  0
 CV5  CONST_38  C21  N20  C19  C18     0.00   0.0  0
 CV5  CONST_39  C26  C25  C16  C19   180.00   0.0  0
 CV5  CONST_40  C26  C25  N24  N20   180.00   0.0  0
 CV5  CONST_41  C25  N24  N20  C21   180.00   0.0  0
 CV5  CONST_42  C35  C36  C31  C29   180.00   0.0  0
 CV5  CONST_43  C33  C32  C31  C29   180.00   0.0  0
 CV5  CONST_44  H4   C8   C7   C6    180.00   0.0  0
 CV5  CONST_45  H1   C4   C3   C6    180.00   0.0  0
 CV5  CONST_46  H6   C10  C11  C6    180.00   0.0  0
 CV5  CONST_47  H3   C7   C6   C11   180.00   0.0  0
 CV5  CONST_48  H5   C9   C10  C11   180.00   0.0  0
 CV5  CONST_49  H2   C5   C12  C11   180.00   0.0  0
 CV5  CONST_50  H32  C35  C36  C31   180.00   0.0  0
 CV5  CONST_51  H30  C33  C32  C31   180.00   0.0  0
 CV5  CONST_52  H31  C34  C33  C32   180.00   0.0  0
 CV5  CONST_53  H33  C36  C31  C32   180.00   0.0  0
 CV5  CONST_54  H29  C32  C33  C34   180.00   0.0  0
 CV5  CONST_55  C29  N28  C26  C25   180.00   0.0  0
 CV5  CONST_56  H24  N28  C26  C25     0.00   0.0  0
 CV5  CONST_57  C29  N28  C26  O27     0.00   0.0  0
 CV5  CONST_58  H28  O38  C37  C30   180.00   0.0  0
 CV5  Var_01    C19  C18  C17  N14   -47.81  30.0  1
 CV5  Var_02    C19  C16  C15  N14    14.20  30.0  1
 CV5  Var_03    C18  C17  N14  C15    68.98  30.0  1
 CV5  Var_04    C17  C18  C19  C16    15.27  30.0  1
 CV5  Var_05    C17  N14  C15  C16   -48.48  30.0  1
 CV5  Var_06    N14  C13  C12  C5   -118.13  30.0  2
 CV5  Var_07    N28  C26  C25  C16   177.41  30.0  2
 CV5  Var_08    C22  C21  N20  C19    89.08  30.0  2
 CV5  Var_09    O23  C22  C21  N20   179.79  30.0  1
 CV5  Var_10    H9   C1   O2   C3    -60.53  30.0  3
 CV5  Var_11    O39  C37  C30  C29   -17.12  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 CV5  chir_01  C29  C31  C30  N28  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 CV5  plan-1  C29  0.020
 CV5  plan-1  C31  0.020
 CV5  plan-1  C32  0.020
 CV5  plan-1  C33  0.020
 CV5  plan-1  C34  0.020
 CV5  plan-1  C35  0.020
 CV5  plan-1  C36  0.020
 CV5  plan-1  H29  0.020
 CV5  plan-1  H30  0.020
 CV5  plan-1  H31  0.020
 CV5  plan-1  H32  0.020
 CV5  plan-1  H33  0.020
 CV5  plan-2  C15  0.020
 CV5  plan-2  C16  0.020
 CV5  plan-2  C18  0.020
 CV5  plan-2  C19  0.020
 CV5  plan-2  N20  0.020
 CV5  plan-2  C21  0.020
 CV5  plan-2  N24  0.020
 CV5  plan-2  C25  0.020
 CV5  plan-2  C26  0.020
 CV5  plan-3  C4   0.020
 CV5  plan-3  C5   0.020
 CV5  plan-3  C6   0.020
 CV5  plan-3  C11  0.020
 CV5  plan-3  C7   0.020
 CV5  plan-3  C8   0.020
 CV5  plan-3  C9   0.020
 CV5  plan-3  C10  0.020
 CV5  plan-3  C12  0.020
 CV5  plan-3  C13  0.020
 CV5  plan-3  C3   0.020
 CV5  plan-3  O2   0.020
 CV5  plan-3  H1   0.020
 CV5  plan-3  H2   0.020
 CV5  plan-3  H3   0.020
 CV5  plan-3  H4   0.020
 CV5  plan-3  H5   0.020
 CV5  plan-3  H6   0.020
 CV5  plan-4  C25  0.020
 CV5  plan-4  C26  0.020
 CV5  plan-4  O27  0.020
 CV5  plan-4  N28  0.020
 CV5  plan-4  C29  0.020
 CV5  plan-4  H24  0.020
 CV5  plan-5  C30  0.020
 CV5  plan-5  C37  0.020
 CV5  plan-5  O39  0.020
 CV5  plan-5  O38  0.020
 CV5  plan-5  H28  0.020

